The structure of the PSI3 Source Tree

Your working copy of the PSI3 source code includes a number of important subdirectories:

• $PSI3/lib - Source files for OS-independent ``library'' data. This includes the main basis set data file (pbasis.dat) and the PSI3 program execution control file (psi.dat), among others. These files are installed in $prefix/share.

• $PSI3/include - Source files for OS-independent header files, including physconst.h (whose contents should be obvious from its name), psifiles.h, and ccfiles.h, among others. These files are installed in $prefix/include.

• $PSI3/src/util - Source code for the utility program tocprint. (Note that the tmpl module is no longer used and will eventually disappear.)

• $PSI3/src/lib - Source code for the libraries, including libpsio, libipv1, libchkpt, etc.

• $PSI3/src/lib - Source code for the executable modules.

After compilation and installation, the $prefix directory contains the executable codes and other necessary files. NB: The files in this area should never be directly modified; rather, the working copy should be modified and the PSI3 Makefile hierarchy should handle installation of any changes. The structure of the installation area is:

• $prefix/bin - The main executable directory. This directory must be in your path in order for the driver program, psi3, to find the modules.

• $prefix/lib - The PSI3 code libraries. (NB: The description of PSI3 Makefiles later in this manual will explain how to use the libraries.)

• $prefix/include - Header files. (NB: Proper use of these will be explained later in the manual.)

• $prefix/share - OS-independent data files, including basis set information. (Do not edit this file directly; any changes you make can be overwritten by subsequent make commands.)

• $prefix/doc - PSI3 documentation, including installation, programmer, and user manuals.